#include <cstdlib>
#include <string>
#include <madness/world/world.h>
#include "mpqc/mpqc_config.h"
#include "mpqc/util/keyval/keyval.h"
#include "mpqc/util/options/GetLongOpt.h"

Include dependency graph for mpqc_init.h:

This graph shows which files directly or indirectly include this file:

Classes
class	mpqc::MPQCInit
	This helper singleton class simplifies initialization of MPQC. More...

struct	mpqc::utility::no_input_given
	thrown if no input given to the program More...

Namespaces
	mpqc
	The top-level namespace for all Massively Parallel Quantum Chemistry package.

	mpqc::utility

Functions
void	mpqc::initialize (int &argc, char **argv, madness::World &top_world, std::shared_ptr< GetLongOpt > opt=std::shared_ptr< GetLongOpt >())
	Static MPQC initializer. Must be called from the main thread of every process in the default MADWorld World before doing any MPQC-specific computation (e.g. before creating mpqc::MPQC objects). More...

void	mpqc::initialize (int &argc, char **argv, std::shared_ptr< GetLongOpt > opt=std::shared_ptr< GetLongOpt >())
	The version of initialize that initializes MADNESS and TiledArray and uses MPI_COMM_WORLD as the context. More...

void	mpqc::finalize ()
	Finalize MPQC. More...

void	mpqc::initialize_fpe ()
	Initializes the floating point exceptions. More...

std::tuple< std::shared_ptr< mpqc::KeyVal >, KeyVal::InputFormat >	mpqc::make_keyval (madness::World &world, const std::string &filename)
	Constructs a KeyVal object on every rank of `world` by reading file `filename` on rank 0. More...

std::string	mpqc::to_string (MPQCInit::InputFormat f)

std::shared_ptr< GetLongOpt >	mpqc::make_options ()
	Creates a default options parser object for an MPQC executable. More...

std::tuple< std::string, std::optional< std::string > >	mpqc::process_options (madness::World &world, const std::shared_ptr< GetLongOpt > &options)
	Processes command-line options parsed by the options parser. More...

Classes

Namespaces

Functions